N-[4-[[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]methyl]-2-pyridinyl]-5-(4-fluorophenyl)-1,3-thiazol-2-amine

C23H25FN4S — CID 129387106

IUPACN-[4-[[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]methyl]-2-pyridinyl]-5-(4-fluorophenyl)-1,3-thiazol-2-amine
SMILESFc1ccc(-c2cnc(Nc3cc(C[C@H]4CCC[C@@H]5CNC[C@@H]54)ccn3)s2)cc1
InChIInChI=1S/C23H25FN4S/c24-19-6-4-16(5-7-19)21-14-27-23(29-21)28-22-11-15(8-9-26-22)10-17-2-1-3-18-12-25-13-20(17)18/h4-9,11,14,17-18,20,25H,1-3,10,12-13H2,(H,26,27,28)/t17-,18-,20-/m1/s1
InChIKeyVOXBSEMFKLOBNQ-QWFCFKBJSA-N
MW408.55 g/mol
LogP5.27
Rot. Bonds5

About N-[4-[[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]methyl]-2-pyridinyl]-5-(4-fluorophenyl)-1,3-thiazol-2-amine

N-[4-[[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]methyl]-2-pyridinyl]-5-(4-fluorophenyl)-1,3-thiazol-2-amine (PubChem CID 129387106) has the molecular formula C23H25FN4S and a molecular weight of 408.55 g/mol. Its IUPAC name is N-[4-[[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]methyl]-2-pyridinyl]-5-(4-fluorophenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[4-[[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]methyl]-2-pyridinyl]-5-(4-fluorophenyl)-1,3-thiazol-2-amine
PubChem CID129387106
Molecular FormulaC23H25FN4S
Molecular Weight408.55 g/mol
Exact Mass408.18
IUPAC NameN-[4-[[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]methyl]-2-pyridinyl]-5-(4-fluorophenyl)-1,3-thiazol-2-amine
SMILESFc1ccc(-c2cnc(Nc3cc(C[C@H]4CCC[C@@H]5CNC[C@@H]54)ccn3)s2)cc1
InChIInChI=1S/C23H25FN4S/c24-19-6-4-16(5-7-19)21-14-27-23(29-21)28-22-11-15(8-9-26-22)10-17-2-1-3-18-12-25-13-20(17)18/h4-9,11,14,17-18,20,25H,1-3,10,12-13H2,(H,26,27,28)/t17-,18-,20-/m1/s1
InChIKeyVOXBSEMFKLOBNQ-QWFCFKBJSA-N
XLogP5.27
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.55
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[4-[[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]methyl]-2-pyridinyl]-5-(4-fluorophenyl)-1,3-thiazol-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]methyl]-2-pyridinyl]-5-(4-fluorophenyl)-1,3-thiazol-2-amine?
The IUPAC name of N-[4-[[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]methyl]-2-pyridinyl]-5-(4-fluorophenyl)-1,3-thiazol-2-amine (CID 129387106) is N-[4-[[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]methyl]-2-pyridinyl]-5-(4-fluorophenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-[4-[[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]methyl]-2-pyridinyl]-5-(4-fluorophenyl)-1,3-thiazol-2-amine?
The canonical SMILES for N-[4-[[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]methyl]-2-pyridinyl]-5-(4-fluorophenyl)-1,3-thiazol-2-amine is Fc1ccc(-c2cnc(Nc3cc(C[C@H]4CCC[C@@H]5CNC[C@@H]54)ccn3)s2)cc1.
What is the InChIKey of N-[4-[[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]methyl]-2-pyridinyl]-5-(4-fluorophenyl)-1,3-thiazol-2-amine?
The InChIKey is VOXBSEMFKLOBNQ-QWFCFKBJSA-N. The full InChI is InChI=1S/C23H25FN4S/c24-19-6-4-16(5-7-19)21-14-27-23(29-21)28-22-11-15(8-9-26-22)10-17-2-1-3-18-12-25-13-20(17)18/h4-9,11,14,17-18,20,25H,1-3,10,12-13H2,(H,26,27,28)/t17-,18-,20-/m1/s1.
What are the key properties of N-[4-[[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]methyl]-2-pyridinyl]-5-(4-fluorophenyl)-1,3-thiazol-2-amine?
N-[4-[[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]methyl]-2-pyridinyl]-5-(4-fluorophenyl)-1,3-thiazol-2-amine has a molecular weight of 408.55 g/mol, XLogP of 5.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]methyl]-2-pyridinyl]-5-(4-fluorophenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 129387106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).